[Wien] A bug in "runsp_c_lapw" calculations with the option of "-orb -p" in WIEN2k_11.1 (Release 14/6/2011)

[Zhiyong Zhu]

Dear wien2k users and authors,

I have found a bug in the "runsp_c_lapw" calculations with the option
of "-orb -p" in WIEN2k_11.1 (Release 14/6/2011):

An error in sumpara calculations just after x lapwdm -p -dn is caused
because of the bug: The case.scf2dn_* files, which are required in the
"x lapwdm -dn -p; sumpara -dn -d" calculations, are not produced,
because the absence of  "(x) lapw2 -dn -p; x sumpara -dn -d" in the
scf cycle in WIEN2k_11.1.


Below is the detail.

I have encountered an error when I run a calculation with the command:
-----------------------------------------------------------------------------
runsp_c_lapw  -cc 0.0001 -ec 0.00001 -fc 1.0 -i 999 -orb -p -NI
----------------------------------------------------------------------------

The :log file is:
--------------------------------------------------------------------------
>   (runsp_c_lapw) options: -cc 0.0001 -ec 0.00001 -fc 1.0 -i 999 -orb -p -NI
Tue Jan 24 11:17:47 AST 2012> (x) lapw0 -p
Tue Jan 24 11:17:57 AST 2012> (x) lapw1 -up -p -orb
Tue Jan 24 11:19:02 AST 2012> (x) lapw2 -up -p
Tue Jan 24 11:19:45 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:19:45 AST 2012> (x) lapwdm -up -p
Tue Jan 24 11:19:53 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:19:54 AST 2012> (x) lapwdm -dn -p
Tue Jan 24 11:20:01 AST 2012> (x) sumpara -dn -d
--------------------------------------------------------------------------

The error message is:
----------------------------------------------------------------------------
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weighs written
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
 SUMPARA END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
 SUMPARA END
LAPWDM END
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/scratch/zhuz/calc/33ACRO/02/01/acro/acro.scf2dn_1
Image              PC                Routine            Line        Source
sumpara            00000000004A24AD  Unknown               Unknown  Unknown
sumpara            00000000004A0FB5  Unknown               Unknown  Unknown
sumpara            0000000000451F39  Unknown               Unknown  Unknown
sumpara            0000000000413A8A  Unknown               Unknown  Unknown
sumpara            0000000000413280  Unknown               Unknown  Unknown
sumpara            000000000041EE6D  Unknown               Unknown  Unknown
sumpara            000000000040EB5B  scfsum_                   121  scfsum.F
sumpara            000000000040AD98  MAIN__                    217  sumpara.f
sumpara            00000000004033DC  Unknown               Unknown  Unknown
libc.so.6          00000035AAA1D994  Unknown               Unknown  Unknown
sumpara            00000000004032E9  Unknown               Unknown  Unknown
----------------------------------------------------------------------------


There is no such kind of error,
1) if I use WIEN2k_09.1 (Release 5/2/2009)
2) if I do calculations with the command "runsp_lapw" instead of "runsp_c_lapw"


I find the reason as follows:

First, I compare the calculation sequence of WIEN2k_09.1 and WIEN2k_11.1:
For WIEN2k_09.1 :
--------------------------------------------------------------------------
>   (runsp_lapw) options: -cc 0.0001 -ec 0.00001 -fc 1.0 -i 999 -orb -p -NI
Tue Jan 24 11:44:56 AST 2012> (x) lapw0 -p
Tue Jan 24 11:45:05 AST 2012> (x) lapw1 -up -p -orb
Tue Jan 24 11:46:04 AST 2012> (x) lapw1 -dn -p -orb
Tue Jan 24 11:47:05 AST 2012> (x) lapw2 -up -p
Tue Jan 24 11:47:40 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:47:40 AST 2012> (x) lapw2 -dn -p
Tue Jan 24 11:48:13 AST 2012> (x) sumpara -dn -d
Tue Jan 24 11:48:13 AST 2012> (x) lapwdm -up -p
Tue Jan 24 11:48:21 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:48:21 AST 2012> (x) lapwdm -dn -p
Tue Jan 24 11:48:29 AST 2012> (x) sumpara -dn -d
Tue Jan 24 11:48:30 AST 2012> (x) lcore -up
Tue Jan 24 11:48:30 AST 2012> (x) lcore -dn
Tue Jan 24 11:48:30 AST 2012> (x) mixer
--------------------------------------------------------------------------

For WIEN2k_11.1:
--------------------------------------------------------------------------
>   (runsp_c_lapw) options: -cc 0.0001 -ec 0.00001 -fc 1.0 -i 999 -orb -p -NI
Tue Jan 24 11:17:47 AST 2012> (x) lapw0 -p
Tue Jan 24 11:17:57 AST 2012> (x) lapw1 -up -p -orb
Tue Jan 24 11:19:02 AST 2012> (x) lapw2 -up -p
Tue Jan 24 11:19:45 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:19:45 AST 2012> (x) lapwdm -up -p
Tue Jan 24 11:19:53 AST 2012> (x) sumpara -up -d
Tue Jan 24 11:19:54 AST 2012> (x) lapwdm -dn -p
Tue Jan 24 11:20:01 AST 2012> (x) sumpara -dn -d
--------------------------------------------------------------------------

It can be seen that "(x) lapw2 -dn -p; x sumpara -dn -d" is missed in
WIEN2k_11.1.

Therefore, the above error occurs because:

The case.scf2dn_* files, which are required in the "x lapwdm -dn -p;
sumpara -dn -d" calculations, are not produced, because the absence of
 "(x) lapw2 -dn -p; x sumpara -dn -d" in the scf cycle in WIEN2k_11.1.


Best Regards,
Zhiyong Zhu